1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid

C16H13NO4 — CID 82039214

IUPAC1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C16H13NO4/c18-15(19)16(8-9-16)13-6-4-11(5-7-13)12-2-1-3-14(10-12)17(20)21/h1-7,10H,8-9H2,(H,18,19)
InChIKeyFNOJRSUUZCPSGJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 82039214) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID82039214
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C16H13NO4/c18-15(19)16(8-9-16)13-6-4-11(5-7-13)12-2-1-3-14(10-12)17(20)21/h1-7,10H,8-9H2,(H,18,19)
InChIKeyFNOJRSUUZCPSGJ-UHFFFAOYSA-N
XLogP3.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1-[4-[3-(dimethylamino)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 39226104
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
1-[3-(4-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549723
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid (CID 82039214) is 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FNOJRSUUZCPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15(19)16(8-9-16)13-6-4-11(5-7-13)12-2-1-3-14(10-12)17(20)21/h1-7,10H,8-9H2,(H,18,19).
What are the key properties of 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82039214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).